| Record Information |
|---|
| Version | 2.0 |
|---|
| Created at | 2022-09-02 22:30:07 UTC |
|---|
| Updated at | 2022-09-02 22:30:07 UTC |
|---|
| NP-MRD ID | NP0163771 |
|---|
| Secondary Accession Numbers | None |
|---|
| Natural Product Identification |
|---|
| Common Name | 7-hydroxy-n-[11-hydroxy-19-(3-methoxy-2,4-dimethyl-5-oxooxolan-2-yl)-5,15-dimethyl-9-oxononadeca-3,5,7,10,12,14,16,18-octaen-2-yl]-8-(4-hydroxyphenyl)-2-methyloct-4-enimidic acid |
|---|
| Description | 7-Hydroxy-N-[11-hydroxy-19-(3-methoxy-2,4-dimethyl-5-oxooxolan-2-yl)-5,15-dimethyl-9-oxononadeca-3,5,7,10,12,14,16,18-octaen-2-yl]-8-(4-hydroxyphenyl)-2-methyloct-4-enimidic acid belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. Based on a literature review very few articles have been published on 7-hydroxy-N-[11-hydroxy-19-(3-methoxy-2,4-dimethyl-5-oxooxolan-2-yl)-5,15-dimethyl-9-oxononadeca-3,5,7,10,12,14,16,18-octaen-2-yl]-8-(4-hydroxyphenyl)-2-methyloct-4-enimidic acid. |
|---|
| Structure | COC1C(C)C(=O)OC1(C)C=CC=CC(C)=CC=CC(O)=CC(=O)C=CC=C(C)C=CC(C)N=C(O)C(C)CC=CCC(O)CC1=CC=C(O)C=C1 InChI=1S/C43H55NO8/c1-30(14-10-11-27-43(6)40(51-7)34(5)42(50)52-43)15-12-19-38(47)29-39(48)20-13-16-31(2)21-22-33(4)44-41(49)32(3)17-8-9-18-37(46)28-35-23-25-36(45)26-24-35/h8-16,19-27,29,32-34,37,40,45-47H,17-18,28H2,1-7H3,(H,44,49) |
|---|
| Synonyms | | Value | Source |
|---|
| 7-Hydroxy-N-[11-hydroxy-19-(3-methoxy-2,4-dimethyl-5-oxooxolan-2-yl)-5,15-dimethyl-9-oxononadeca-3,5,7,10,12,14,16,18-octaen-2-yl]-8-(4-hydroxyphenyl)-2-methyloct-4-enimidate | Generator |
|
|---|
| Chemical Formula | C43H55NO8 |
|---|
| Average Mass | 713.9120 Da |
|---|
| Monoisotopic Mass | 713.39277 Da |
|---|
| IUPAC Name | Not Available |
|---|
| Traditional Name | Not Available |
|---|
| CAS Registry Number | Not Available |
|---|
| SMILES | COC1C(C)C(=O)OC1(C)C=CC=CC(C)=CC=CC(O)=CC(=O)C=CC=C(C)C=CC(C)N=C(O)C(C)CC=CCC(O)CC1=CC=C(O)C=C1 |
|---|
| InChI Identifier | InChI=1S/C43H55NO8/c1-30(14-10-11-27-43(6)40(51-7)34(5)42(50)52-43)15-12-19-38(47)29-39(48)20-13-16-31(2)21-22-33(4)44-41(49)32(3)17-8-9-18-37(46)28-35-23-25-36(45)26-24-35/h8-16,19-27,29,32-34,37,40,45-47H,17-18,28H2,1-7H3,(H,44,49) |
|---|
| InChI Key | TXLZSYDNMDHWLZ-UHFFFAOYSA-N |
|---|
| Experimental Spectra |
|---|
|
| Not Available | | Predicted Spectra |
|---|
|
| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
|---|
| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
|---|
|
| Not Available | | Species |
|---|
| Species of Origin | Not Available |
|---|
| Chemical Taxonomy |
|---|
| Description | Belongs to the class of organic compounds known as 1-hydroxy-2-unsubstituted benzenoids. These are phenols that are unsubstituted at the 2-position. |
|---|
| Kingdom | Organic compounds |
|---|
| Super Class | Benzenoids |
|---|
| Class | Phenols |
|---|
| Sub Class | 1-hydroxy-2-unsubstituted benzenoids |
|---|
| Direct Parent | 1-hydroxy-2-unsubstituted benzenoids |
|---|
| Alternative Parents | |
|---|
| Substituents | - 1-hydroxy-2-unsubstituted benzenoid
- Monocyclic benzene moiety
- N-acyl-amine
- Fatty amide
- Fatty acyl
- Gamma butyrolactone
- Acryloyl-group
- Tetrahydrofuran
- Enone
- Vinylogous acid
- Alpha,beta-unsaturated ketone
- Carboxylic acid ester
- Secondary carboxylic acid amide
- Secondary alcohol
- Ketone
- Lactone
- Carboxamide group
- Carboxylic acid derivative
- Dialkyl ether
- Enol
- Ether
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Alcohol
- Organic oxide
- Hydrocarbon derivative
- Organic oxygen compound
- Carbonyl group
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic nitrogen compound
- Aromatic heteromonocyclic compound
|
|---|
| Molecular Framework | Aromatic heteromonocyclic compounds |
|---|
| External Descriptors | Not Available |
|---|
| Physical Properties |
|---|
| State | Not Available |
|---|
| Experimental Properties | | Property | Value | Reference |
|---|
| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
|
|---|
| Predicted Properties | |
|---|